This is probably my last release of a stable version. I am leaving the university and starting in the industry in September. Therefore, I won’t probably have much time for this program in the future.

Anyway, I tried to fix all the bugs I could find. Moreover, the Newton-Raphson/conjugate gradients solver is working again. I made some very minor changes to the website in order to reflect the changes.

If you have any questions to the code or theory or whatever else related to pyOZ, please feel free to contact me, I will try to help you…

As usually, you can get the new version (diffs or complete archive) here or through the menu in the sidebar.

Again, some changes were done to the code of the 0.2.2 release of pyOZ. The Newton-Raphson/conjugate gradients solver is still disabled in this version. Some minor bugs were fixed. The program is now capable of writing out the partial structure factors for the system.

Some changes had to be done to the code of the 0.2.1 release of pyOZ, among others to the Newton-Raphson/conjugate gradients solver which still doesn’t work as it should and was thus disabled in this version. Some minor bugs were fixed as well.

The handling of Python exceptions is consistent with the new versions of the language now, so you shouldn’t be getting deprecation warnings any more.

I will now concentrate on the CG/NR stuff, so I hopefully will be able to finally come with final and working version (which would most probably be released as 0.3).

You can get the new version (diffs or complete archive) here or through the menu in the sidebar.

Due to an unknown reason, part of the equations published on this website using the LatexRender plugin were damaged – minus signs were partially replaced with “8211;”. I tried to correct all occurences – if you find something that I missed, please let me know.

While doing the changes and trying to find easier way to handle them than changing all occurences per hand (there is no find-and-replace functionality built into Firefox), I found the following nifty plugin – FoxReplace for – for exactly this purpose.

First update (bugfixes and additions to the electrolyte database) of the conversion utility prop_conv (conversion of concentrations, densities and osmotic coefficients of electrolytes) is now available here for download.

The conversion utility prop_conv (conversion of concentrations, densities and osmotic coefficients of electrolytes) is now available here for download. Similarly to pyOZ, it is written in Python programming language and released under the BSD license.

A bug was found in the code of the 0.2 release of pyOZ, causing very slow convergence of the Newton-Raphson/conjugate gradients solver. The results are not affected, but the number of iteration cycles is too large. The version 0.2.1 of pyOZ fixes this problem.

You can get the new version (diff or archive with changed files) directly here or through the menu in the sidebar.

A new version of pyOZ (0.2) has just been released. It includes one main new features (Newton-Raphson based iterative solver for the HNC closure) and bugfixes. The code is available for download on this page or directly here. Please read the release notes for more information.

The Features page has been updated in order to show info consistent with the current stable code.

The theory section was updated in order to include the discussion of the Newton-Rapshon/conjugate gradients iterative algorithm, which is supported starting with the version 0.2 of pyOZ to be released soon. Other parts of the website (various docs) will be changed prior to release in order to keep the materials on this webpage up-to-date to the downloadable code.

The whole material is available here or through the Theory link in the sidebar menu, in the pyOZ algorithm subsection.